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Molecule
Pigment Red 49:1
CAS: 1103-38-4 · C20H14BaN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1103-38-4
- Molecular Formula
- C20H14BaN2O4S
- Molecular Mass
- 515.74 g/mol
Identifiers
CAS Registry Number
1103-38-4
SMILES
O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12.[Ba]
InChI Key
IKWHLVAHPTZGKC-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);
Names and Synonyms
- Pigment Red 49:1 Common Name
- 1-Naphthalenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, barium salt (2:1) Synonym
- C.I. Pigment Red 49, barium salt (2:1) Synonym
- 1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1) Synonym
- C.I. Pigment Red 49, barium salt Synonym
- 1883 Red Synonym
- Barium Lithol Synonym
- Calcotone Red B Synonym
- Dainichi Lithol Red R Synonym
- Eljon Lithol Red MS Synonym
- Irgalite Red BRL Synonym
- Isol Red 3BK Synonym
- Isol Red Toner GB Synonym
- Isol Red Toner RB Synonym
- Isol Tobias Red 3BK Synonym
- Isol Tobias Red GB Synonym
- Isol Tobias Red RB Synonym
- Light Red RB Synonym
- Light Red RCN Synonym
- Lithol Red 18959 Synonym
- Lithol Red 27965 Synonym
- Lithol Red Barium Toner Synonym
- Poster Red Synonym
- Red Toner YTA Synonym
- Lithol Red 22060 Synonym
- Sanyo Fast Red NN Synonym
- Sanyo Lacquer Red RN Synonym
- Sanyo Lithol Red R Synonym
- Vulcanosine Red RBKX Synonym
- D and C Red No. 12 Synonym
- Barium Lithol Red Synonym
- C.I. Pigment Red 49:1 Synonym
- Symuler Red 2R BA salt Synonym
- Barium 2-(2-hydroxy-1-naphthylazo)-1-naphthalenesulfonate Synonym
- Red No. 207 Synonym
- Pigment Red 49:1 Synonym
- Lithol Red RL .56 Synonym
- Japan Red 207 Synonym
- Japan Red No. 207 Synonym
- Seikafast Red LR 116 Synonym
- Symuler Red 3016 Synonym
- C.I. 15630:1 Synonym
- Lithol Red D 4469 Synonym
- D&C Red No. 12 Synonym
- Sunbrite Red 210-4200 Synonym
- D&C Red No. 12 barium lake Synonym
- Sunbrite Red 49:1 Synonym
- Seikafast Red 116 Synonym
- Lithol Scarlet 198 Synonym
- Lithol Scarlet LB 198 Synonym
- PR 49:1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.74 g/mol | CAS Common Chemistry |
| 515.7370000000001 g/mol | RDKit | |
| 515.972675128 g/mol | RDKit | |
| 517.745 g/mol | chempirical lib | |
| Canonical SMILES | [Ba].O=S(=O)(O)C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26); | CAS Common Chemistry |
| InChI Key | InChIKey=IKWHLVAHPTZGKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 49:1 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| 99.32 Ų | RDKit | |
| LogP | 4.979900000000003 | RDKit |
| 4.9799 | RDKit | |
| Molar Refractivity | 109.30540000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 515.737 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 515.74 g/mol. Edit any field — others recompute live.
